[3-Acetyloxy-5-[(1,3,6,10,12-pentaacetyloxy-[1]benzofuro[3,2-a]oxanthren-4-yl)oxy]phenyl] acetate
| Internal ID | 9b2508dc-d7d7-42c2-aecd-a6ffc9351dc1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[(1,3,6,10,12-pentaacetyloxy-[1]benzofuro[3,2-a]oxanthren-4-yl)oxy]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(C=C5C(=C4O3)C6=C(O5)C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(C=C5C(=C4O3)C6=C(O5)C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C38H28O18/c1-15(39)46-22-8-23(47-16(2)40)10-24(9-22)53-35-30(51-20(6)44)14-31(52-21(7)45)36-38(35)56-34-29(50-19(5)43)13-28-33(37(34)55-36)32-26(49-18(4)42)11-25(48-17(3)41)12-27(32)54-28/h8-14H,1-7H3 |
| InChI Key | OTOXYYMXFXPZII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H28O18 |
| Molecular Weight | 772.60 g/mol |
| Exact Mass | 772.12756404 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[(1,3,6,10,12-pentaacetyloxy-[1]benzofuro[3,2-a]oxanthren-4-yl)oxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-5-1361012-pentaacetyloxy-1benzofuro32-aoxanthren-4-yloxyphenyl-acetate.jpg "2D Structure of [3-Acetyloxy-5-[(1,3,6,10,12-pentaacetyloxy-[1]benzofuro[3,2-a]oxanthren-4-yl)oxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.7868 | 78.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6871 | 68.71% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | + | 0.8850 | 88.50% |
| P-glycoprotein substrate | - | 0.7594 | 75.94% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.7060 | 70.60% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | + | 0.5604 | 56.04% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | + | 0.8852 | 88.52% |
| CYP2C8 inhibition | + | 0.6001 | 60.01% |
| CYP inhibitory promiscuity | + | 0.5807 | 58.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3787 | 37.87% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8844 | 88.44% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5167 | 51.67% |
| Acute Oral Toxicity (c) | III | 0.3794 | 37.94% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | + | 0.6269 | 62.69% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.7068 | 70.68% |
| Honey bee toxicity | - | 0.6352 | 63.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5404 | 54.04% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.21% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.59% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.60% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.30% | 95.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.18% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426721 |
| LOTUS | LTS0077600 |
| wikiData | Q105199724 |